(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid

C26H26N2O6 — CID 70490491

IUPAC(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
SMILESCC(=C(c1ccc(NC(=O)/C=C\C(=O)O)cc1)C(C)C)c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C26H26N2O6/c1-16(2)26(19-6-10-21(11-7-19)28-23(30)13-15-25(33)34)17(3)18-4-8-20(9-5-18)27-22(29)12-14-24(31)32/h4-16H,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b14-12-,15-13-,26-17?
InChIKeyYEJYGUIUZUCAGI-KSGNOSIPSA-N
MW462.50 g/mol
LogP4.43
Rot. Bonds9

About (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid (PubChem CID 70490491) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
PubChem CID70490491
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
SMILESCC(=C(c1ccc(NC(=O)/C=C\C(=O)O)cc1)C(C)C)c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C26H26N2O6/c1-16(2)26(19-6-10-21(11-7-19)28-23(30)13-15-25(33)34)17(3)18-4-8-20(9-5-18)27-22(29)12-14-24(31)32/h4-16H,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b14-12-,15-13-,26-17?
InChIKeyYEJYGUIUZUCAGI-KSGNOSIPSA-N
XLogP4.43
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
CID 4195955
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 53407470
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid
CID 27522223
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid (CID 70490491) is (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid is CC(=C(c1ccc(NC(=O)/C=C\C(=O)O)cc1)C(C)C)c1ccc(NC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is YEJYGUIUZUCAGI-KSGNOSIPSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-16(2)26(19-6-10-21(11-7-19)28-23(30)13-15-25(33)34)17(3)18-4-8-20(9-5-18)27-22(29)12-14-24(31)32/h4-16H,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b14-12-,15-13-,26-17?.
What are the key properties of (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 462.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70490491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).